(6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide

C18H28N4O — CID 96548969

IUPAC(6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
SMILESCc1nn(C)cc1[C@H](C)NC(=O)N1CCC[C@@]2(CC=CCC2)C1
InChIInChI=1S/C18H28N4O/c1-14(16-12-21(3)20-15(16)2)19-17(23)22-11-7-10-18(13-22)8-5-4-6-9-18/h4-5,12,14H,6-11,13H2,1-3H3,(H,19,23)/t14-,18-/m0/s1
InChIKeyQTRBLQAQEKATLG-KSSFIOAISA-N
MW316.45 g/mol
LogP3.32
Rot. Bonds2

About (6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide

(6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide (PubChem CID 96548969) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is (6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
PubChem CID96548969
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name(6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
SMILESCc1nn(C)cc1[C@H](C)NC(=O)N1CCC[C@@]2(CC=CCC2)C1
InChIInChI=1S/C18H28N4O/c1-14(16-12-21(3)20-15(16)2)19-17(23)22-11-7-10-18(13-22)8-5-4-6-9-18/h4-5,12,14H,6-11,13H2,1-3H3,(H,19,23)/t14-,18-/m0/s1
InChIKeyQTRBLQAQEKATLG-KSSFIOAISA-N
XLogP3.32
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3aS,7aS)-2-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate
CID 100640731
(2S)-2-amino-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylbutan-1-one
CID 99852473
N-(1-methylpyrazol-4-yl)-2-azaspiro[5.6]dodecane-2-carboxamide
CID 71992760
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]pyridazine-4-carboxamide
CID 146122778
N-[(3-methyloxetan-3-yl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
CID 127322580
N-[(4-hydroxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
CID 127322685
(2R)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(1S,2R,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carboxamide
CID 124739584
N-[1-(1-methylpyrazol-3-yl)ethyl]-9-azaspiro[5.6]dodecane-9-carboxamide
CID 128697367
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19466797
1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 99808110
1-(1,3-dimethylpyrazol-4-yl)ethylhydrazine
CID 65196946
N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-6-oxo-1-(2-oxo-2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 92635560

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide?
The IUPAC name of (6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide (CID 96548969) is (6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide.
What is the SMILES notation for (6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide?
The canonical SMILES for (6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide is Cc1nn(C)cc1[C@H](C)NC(=O)N1CCC[C@@]2(CC=CCC2)C1.
What is the InChIKey of (6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide?
The InChIKey is QTRBLQAQEKATLG-KSSFIOAISA-N. The full InChI is InChI=1S/C18H28N4O/c1-14(16-12-21(3)20-15(16)2)19-17(23)22-11-7-10-18(13-22)8-5-4-6-9-18/h4-5,12,14H,6-11,13H2,1-3H3,(H,19,23)/t14-,18-/m0/s1.
What are the key properties of (6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide?
(6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide is sourced from PubChem (CID 96548969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).